Gaussian 09 GINC-KIMIK2022 CBGUSER 000248722 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 427.2847999999997 0 1 AuxInfo=1/0/N:26,24,28,27,22,20,25,23,14,13,11,18,15,12,17,16,10,7,21,19,8,9,2,1,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2/rA:44ClClSSN2N2C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s3s7;s4;s7s10;s3;s8;s10s13;s4;s12;s15;s6s9;s1s16;s16;s2s17;s17;s19;s20;s21;s22;s23s24;s25s26;s11;s12;s12;s13;s14;s15;s15;s18;s20;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2612.inp" -scrdir="/scratch/" chk=000248722.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000248722 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 32 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 7 7 7 8 9 10 10 11 12 12 12 13 13 14 15 15 15 16 16 17 17 18 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 28 19 21 9 12 10 15 6 8 18 8 9 11 13 18 11 14 29 16 30 31 14 32 33 17 34 35 19 20 21 22 36 23 24 37 25 26 38 27 39 27 40 28 41 28 42 43 44 1.7274 1.7263 1.7553 1.8297 1.7538 1.8251 1.2655 1.4047 1.4034 1.4266 1.4303 1.4266 1.4311 1.3762 1.3729 1.4292 1.0908 1.4889 1.1103 1.1073 1.3704 1.0931 1.093 1.4904 1.1083 1.1094 1.4035 1.4077 1.4037 1.4078 1.096 1.398 1.3957 1.0906 1.3983 1.3956 1.0914 1.3962 1.0908 1.3998 1.0898 1.3961 1.0906 1.3999 1.0898 1.0895 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 9 10 6 5 8 8 9 5 5 7 3 3 7 4 4 11 7 7 10 3 3 3 16 16 30 8 8 14 10 10 13 4 4 4 17 17 34 12 12 19 15 15 21 6 6 9 1 1 16 16 16 24 2 2 17 17 17 26 19 19 27 20 20 27 21 21 28 22 22 28 23 23 24 25 25 26 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 12 15 8 18 9 11 11 7 13 13 7 18 18 11 14 14 10 29 29 16 30 31 30 31 31 14 32 32 13 33 33 17 34 35 34 35 35 19 20 20 21 22 22 9 36 36 16 23 23 24 37 37 17 25 25 26 38 38 27 39 39 27 40 40 28 41 41 28 42 42 24 43 43 26 44 44 103.8927 106.0382 121.4615 121.5828 116.104 118.8783 125.0175 120.6692 119.02 120.3106 118.9665 121.5986 119.343 124.596 113.4242 121.9788 119.3568 118.5106 122.1313 105.4495 108.4363 111.8494 111.9229 113.7919 105.3936 119.6508 118.3308 122.0183 119.8229 119.6791 120.4979 103.8061 110.8685 110.5703 113.6855 111.6358 106.3577 122.7216 119.5462 117.7315 122.7209 119.4744 117.8047 120.834 114.98 124.1838 120.4324 117.5086 122.0571 120.7959 119.5998 119.604 120.533 117.5081 121.958 120.7857 119.5338 119.6795 119.1554 120.2637 120.5809 120.3299 119.8116 119.8585 119.1968 120.2407 120.5624 120.305 119.8094 119.8854 119.9292 119.9171 120.1538 119.9497 119.9137 120.1366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 12 12 9 9 9 15 15 10 10 10 8 6 6 5 5 9 9 11 11 8 8 11 11 8 8 9 9 5 5 7 7 3 3 7 7 4 4 14 14 4 4 11 11 3 3 30 30 31 31 8 8 32 32 4 4 34 34 35 35 12 12 20 20 12 12 19 19 15 15 22 22 15 15 21 21 1 1 16 16 16 16 37 37 2 2 17 17 17 17 38 38 19 19 39 39 20 20 40 40 21 21 41 41 22 22 42 42 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 12 12 12 10 10 15 15 15 6 8 8 18 18 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 18 18 18 18 11 11 11 11 14 14 14 14 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 7 18 16 30 31 11 14 17 34 35 18 7 13 9 36 5 13 5 13 3 18 3 18 10 29 10 29 14 32 14 32 6 36 6 36 7 29 7 29 13 33 13 33 19 20 19 20 19 20 10 33 10 33 21 22 21 22 21 22 1 23 1 23 24 37 24 37 2 25 2 25 26 38 26 38 27 39 27 39 27 40 27 40 28 41 28 41 28 42 28 42 24 43 24 43 23 43 23 43 26 44 26 44 25 44 25 44 127.1959 -56.3128 138.6566 -101.314 14.4796 4.2958 -176.0449 179.2721 -58.2896 59.4207 -0.2915 -0.3315 179.866 0.8238 -178.6586 0.4157 -179.7843 -179.4325 0.3674 176.6682 0.0965 -3.494 179.9343 -0.4846 179.0952 179.6818 -0.7385 179.7789 -0.2886 -0.0243 179.9082 -177.1779 2.255 -0.6995 178.7334 179.9008 0.3369 0.2694 -179.2945 -179.5894 0.3124 0.08 179.9818 -103.0033 76.6888 139.2922 -41.0157 19.9415 -160.3664 -0.201 179.898 179.8691 -0.0319 104.7326 -75.1637 -15.822 164.2816 -136.1432 43.9604 -1.1256 179.3718 179.177 -0.3257 -179.3426 0.4378 0.3647 -179.8549 0.562 -179.7963 -179.54 0.1017 179.7459 0.1007 -0.1556 -179.8007 -179.4517 0.6224 0.0648 -179.861 -0.1482 179.7992 -179.9286 0.0188 179.6806 -0.4426 0.0286 179.9053 0.0805 -179.8111 179.7251 -0.1665 0.1643 -179.8548 -179.9101 0.0708 -0.1233 179.8958 179.9294 -0.0515 -0.1075 179.8591 -179.9839 -0.0173 0.0542 -179.9123 179.9457 -0.0208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 240 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 116072 LenC2= 17289 LenP2D= 50225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 4.65D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00283 0.00409 0.00624 0.00943 0.01455 0.01554 0.01563 0.01708 0.01718 0.01749 0.01903 0.01934 0.01970 0.02020 0.02026 0.02044 0.02058 0.02067 0.02075 0.02079 0.02099 0.02102 0.02110 0.02112 0.02117 0.02119 0.02125 0.02125 0.02129 0.02130 0.02131 0.02153 0.02201 0.02266 0.02379 0.02441 0.06296 0.06472 0.06675 0.07137 0.11145 0.11504 0.13844 0.14141 0.15354 0.15833 0.15983 0.15996 0.16000 0.16000 0.16000 0.16002 0.16007 0.16017 0.16044 0.16184 0.16640 0.19023 0.22001 0.22011 0.22328 0.22523 0.22581 0.22686 0.23246 0.23631 0.23934 0.24141 0.24480 0.24545 0.24709 0.24837 0.24948 0.25013 0.25040 0.25217 0.25371 0.25765 0.28150 0.28885 0.30231 0.30716 0.32369 0.32580 0.32672 0.32743 0.32808 0.33580 0.34108 0.34454 0.34460 0.34586 0.34653 0.34724 0.34737 0.34754 0.34833 0.34844 0.34863 0.34878 0.35983 0.36868 0.38608 0.39173 0.40418 0.40876 0.41247 0.41506 0.41644 0.41956 0.42571 0.43055 0.43954 0.44936 0.45414 0.45854 0.45956 0.46184 0.46268 0.46760 0.47778 0.48828 0.49605 0.56267 0.68077 RFO step: Lambda=-8.01544521D-09. 1 2 0.00095024 0.00000055 0.00000026 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 3.45564 3.45724 3.47904 3.65829 3.44614 3.61404 2.55605 2.63669 2.63128 2.74001 2.71455 2.70016 2.70960 2.64821 2.64404 2.72321 2.06629 2.84035 2.07891 2.07732 2.62595 2.06749 2.07043 2.84785 2.08045 2.08292 2.67905 2.68613 2.67738 2.68637 2.06723 2.65916 2.66586 2.07178 2.66183 2.66450 2.07134 2.67113 2.06680 2.67131 2.06873 2.66935 2.06660 2.67246 2.06866 2.06914 2.06920 1.76176 1.78086 2.07704 2.08570 2.01547 2.08682 2.18089 2.16195 2.04290 2.07834 2.10155 2.12466 2.05616 2.17411 2.00902 2.10004 2.09641 2.05492 2.13175 1.91235 1.85384 1.85634 1.95225 1.96163 1.92177 2.10229 2.05432 2.12657 2.10240 2.08339 2.09739 1.90162 1.87672 1.86242 1.95289 1.94013 1.92651 2.14579 2.09730 2.04008 2.14840 2.09378 2.04101 2.16986 1.98552 2.12758 2.09023 2.05170 2.14123 2.12229 2.06704 2.09385 2.09279 2.05052 2.13986 2.12232 2.06545 2.09541 2.07730 2.09590 2.10999 2.09148 2.09387 2.09783 2.07801 2.09467 2.11050 2.09150 2.09384 2.09785 2.09398 2.08552 2.10368 2.09367 2.08585 2.10367 2.27379 -0.91229 2.69127 -1.48028 0.56689 0.11155 -3.03565 3.03733 -1.12597 0.94107 -0.00633 -0.00803 3.13692 0.02093 -3.09857 0.00847 -3.13654 -3.13137 0.00681 3.10381 0.00499 -0.03964 -3.13846 -0.01240 3.11408 3.13112 -0.02558 3.14135 -0.00462 0.00294 3.14016 -3.11809 -0.00032 -0.01987 3.09790 -3.13916 0.01822 0.00831 -3.11749 -3.13468 0.00628 0.00156 -3.14066 -1.51372 1.62266 2.71848 -0.42832 0.54614 -2.60067 -0.00717 3.13505 3.13898 -0.00198 1.66245 -1.47881 -0.41038 2.73155 -2.57316 0.56876 -0.01168 3.13699 3.13496 0.00045 -3.13534 0.00585 0.00134 -3.14065 -0.00143 3.13655 3.13984 -0.00536 -3.13873 0.00795 0.00317 -3.13333 -3.13702 0.00244 -0.00236 3.13710 -0.00119 -3.14023 3.14081 0.00177 -3.14081 -0.00007 0.00431 -3.13814 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0.00000 0.00005 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00019 0.00002 -0.00003 0.00002 0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00011 0.00016 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00006 0.00000 0.00012 -0.00005 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00007 0.00005 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00081 0.00083 -0.00034 -0.00044 -0.00037 -0.00034 -0.00026 0.00028 0.00028 0.00029 0.00000 0.00002 -0.00009 -0.00001 -0.00004 -0.00004 0.00008 -0.00003 0.00009 0.00006 0.00003 0.00005 0.00002 -0.00006 -0.00004 -0.00005 -0.00003 0.00004 0.00007 -0.00007 -0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00009 0.00007 0.00001 -0.00001 -0.00006 -0.00010 0.00001 -0.00003 -0.00014 -0.00015 -0.00007 -0.00008 -0.00003 -0.00004 0.00002 0.00006 -0.00002 0.00002 -0.00058 -0.00058 -0.00056 -0.00056 -0.00055 -0.00055 0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 3.45559 3.45720 3.47896 3.65820 3.44614 3.61402 2.55607 2.63671 2.63127 2.73997 2.71459 2.70017 2.70959 2.64821 2.64405 2.72320 2.06628 2.84040 2.07891 2.07731 2.62595 2.06749 2.07043 2.84785 2.08046 2.08292 2.67905 2.68611 2.67738 2.68636 2.06722 2.65916 2.66587 2.07178 2.66182 2.66451 2.07134 2.67114 2.06680 2.67130 2.06873 2.66935 2.06660 2.67245 2.06866 2.06914 2.06919 1.76195 1.78087 2.07700 2.08572 2.01551 2.08682 2.18086 2.16195 2.04289 2.07834 2.10144 2.12481 2.05611 2.17412 2.00902 2.10003 2.09642 2.05494 2.13172 1.91229 1.85385 1.85646 1.95219 1.96162 1.92178 2.10229 2.05432 2.12656 2.10240 2.08340 2.09738 1.90164 1.87670 1.86245 1.95289 1.94010 1.92651 2.14579 2.09729 2.04009 2.14838 2.09379 2.04101 2.16988 1.98546 2.12763 2.09023 2.05172 2.14121 2.12230 2.06706 2.09383 2.09279 2.05054 2.13985 2.12232 2.06545 2.09540 2.07731 2.09590 2.10997 2.09148 2.09387 2.09784 2.07802 2.09467 2.11050 2.09149 2.09384 2.09785 2.09398 2.08552 2.10369 2.09367 2.08585 2.10367 2.27459 -0.91146 2.69093 -1.48072 0.56652 0.11121 -3.03591 3.03761 -1.12569 0.94136 -0.00632 -0.00800 3.13683 0.02092 -3.09861 0.00843 -3.13646 -3.13140 0.00690 3.10387 0.00502 -0.03959 -3.13844 -0.01246 3.11404 3.13108 -0.02561 3.14139 -0.00454 0.00288 3.14013 -3.11812 -0.00032 -0.01988 3.09792 -3.13908 0.01830 0.00832 -3.11750 -3.13474 0.00618 0.00157 -3.14069 -1.51386 1.62251 2.71841 -0.42840 0.54611 -2.60071 -0.00715 3.13511 3.13896 -0.00196 1.66187 -1.47939 -0.41093 2.73098 -2.57371 0.56821 -0.01168 3.13696 3.13498 0.00043 -3.13533 0.00587 0.00135 -3.14064 -0.00144 3.13654 3.13984 -0.00537 -3.13872 0.00797 0.00318 -3.13332 -3.13704 0.00242 -0.00235 3.13712 -0.00118 -3.14023 3.14082 0.00177 -3.14081 -0.00007 0.00432 -3.13813 -0.00004 3.14087 3.13638 -0.00590 0.00249 3.14145 -3.13695 0.00201 -0.00079 -3.13972 3.13825 -0.00068 -0.00091 3.14084 3.14155 0.00011 -0.00116 3.14028 3.14113 -0.00062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.005458 0.000950 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.753422e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 7 7 7 8 9 10 10 11 12 12 12 13 13 14 15 15 15 16 16 17 17 18 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 28 19 21 9 12 10 15 6 8 18 8 9 11 13 18 11 14 29 16 30 31 14 32 33 17 34 35 19 20 21 22 36 23 24 37 25 26 38 27 39 27 40 28 41 28 42 43 44 1.8286 1.8295 1.841 1.9359 1.8236 1.9125 1.3526 1.3953 1.3924 1.4499 1.4365 1.4289 1.4339 1.4014 1.3992 1.4411 1.0934 1.503 1.1001 1.0993 1.3896 1.0941 1.0956 1.507 1.1009 1.1022 1.4177 1.4214 1.4168 1.4216 1.0939 1.4072 1.4107 1.0963 1.4086 1.41 1.0961 1.4135 1.0937 1.4136 1.0947 1.4126 1.0936 1.4142 1.0947 1.0949 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 9 10 6 5 8 8 9 5 5 7 3 3 7 4 4 11 7 7 10 3 3 3 16 16 30 8 8 14 10 10 13 4 4 4 17 17 34 12 12 19 15 15 21 6 6 9 1 1 16 16 16 24 2 2 17 17 17 26 19 19 27 20 20 27 21 21 28 22 22 28 23 23 24 25 25 26 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 12 15 8 18 9 11 11 7 13 13 7 18 18 11 14 14 10 29 29 16 30 31 30 31 31 14 32 32 13 33 33 17 34 35 34 35 35 19 20 20 21 22 22 9 36 36 16 23 23 24 37 37 17 25 25 26 38 38 27 39 39 27 40 40 28 41 41 28 42 42 24 43 43 26 44 44 100.9412 102.0355 119.0053 119.5016 115.4782 119.5657 124.956 123.8705 117.0494 119.0798 120.4101 121.7338 117.8092 124.5673 115.1083 120.3236 120.1157 117.7381 122.1403 109.5697 106.2174 106.3604 111.8554 112.3933 110.1095 120.4523 117.7037 121.8435 120.4589 119.3696 120.1715 108.9548 107.5283 106.7089 111.8923 111.1613 110.3806 122.9448 120.1667 116.8879 123.0945 119.9646 116.941 124.3238 113.7621 121.9016 119.7612 117.554 122.6836 121.5985 118.4329 119.9686 119.9083 117.4864 122.605 121.5999 118.3415 120.058 119.0205 120.0861 120.8933 119.8331 119.97 120.1968 119.0614 120.0157 120.9229 119.8339 119.9684 120.1977 119.9762 119.4917 120.5319 119.9582 119.5106 120.5312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 12 12 9 9 9 15 15 10 10 10 8 6 6 5 5 9 9 11 11 8 8 11 11 8 8 9 9 5 5 7 7 3 3 7 7 4 4 14 14 4 4 11 11 3 3 30 30 31 31 8 8 32 32 4 4 34 34 35 35 12 12 20 20 12 12 19 19 15 15 22 22 15 15 21 21 1 1 16 16 16 16 37 37 2 2 17 17 17 17 38 38 19 19 39 39 20 20 40 40 21 21 41 41 22 22 42 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 12 12 12 10 10 15 15 15 6 8 8 18 18 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 18 18 18 18 11 11 11 11 14 14 14 14 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 7 18 16 30 31 11 14 17 34 35 18 7 13 9 36 5 13 5 13 3 18 3 18 10 29 10 29 14 32 14 32 6 36 6 36 7 29 7 29 13 33 13 33 19 20 19 20 19 20 10 33 10 33 21 22 21 22 21 22 1 23 1 23 24 37 24 37 2 25 2 25 26 38 26 38 27 39 27 39 27 40 27 40 28 41 28 41 28 42 28 42 24 43 24 43 23 43 23 43 26 44 26 44 25 44 25 130.2785 -52.2703 154.1982 -84.8139 32.4802 6.3913 -173.9301 174.0262 -64.5132 53.9193 -0.3625 -0.4598 179.7321 1.199 -177.535 0.4853 -179.7103 -179.4142 0.3901 177.8354 0.2861 -2.2712 -179.8205 -0.7105 178.4237 179.4002 -1.4656 179.9862 -0.2645 0.1686 179.9179 -178.6536 -0.0184 -1.1387 177.4965 -179.8609 1.0441 0.4762 -178.6188 -179.604 0.36 0.0894 -179.9466 -86.7299 92.9714 155.7576 -24.5411 31.2916 -149.0071 -0.4109 179.6254 179.8503 -0.1134 95.2513 -84.7298 -23.5128 156.506 -147.4311 32.5877 -0.6693 179.7362 179.6202 0.0258 -179.642 0.3352 0.077 -179.9459 -0.0819 179.7114 179.8999 -0.3069 -179.8359 0.4556 0.1818 -179.5268 -179.7382 0.1397 -0.1353 179.7426 -0.0681 -179.9218 179.9551 0.1014 -179.9552 -0.004 0.2469 -179.802 -0.0025 179.9583 179.7011 -0.3381 0.1429 179.9922 -179.734 0.1153 -0.0447 -179.8923 179.8087 -0.0389 -0.0525 179.9571 179.9968 0.0064 -0.0653 179.9249 179.974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427.2847999999997 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13.008239 2.880473 9.294143 5.671002 11.363440 11.919378 9.087991 9.995480 9.852416 7.274899 7.688664 10.279909 9.646479 8.374940 4.743010 10.795441 3.460478 11.229124 12.014775 10.248195 2.172830 3.914532 12.673224 10.989882 1.093596 3.444812 12.190716 2.186078 7.122653 9.718636 11.157817 10.523603 8.325993 4.818606 5.544972 11.950452 9.366531 5.010594 13.654823 10.758232 0.000000 12.862020 5.726669 9.254650 5.501494 10.986904 11.595327 8.852655 9.648755 9.675538 7.017299 7.516143 10.845289 9.234128 7.990024 4.710201 11.338121 3.458458 10.990907 12.234153 11.134393 3.897660 2.174503 12.883857 11.829557 3.440743 1.094689 12.687626 2.180750 7.090642 10.696591 11.619248 10.049391 7.887775 5.566592 4.777431 11.731125 10.580700 2.505836 13.658538 11.846433 4.353618 0.000000 4.948351 11.030979 6.367529 11.588661 10.559601 9.555056 9.189240 10.399011 7.963327 10.803803 9.449379 5.456554 11.662878 11.843706 10.262116 3.953686 11.105777 8.228574 3.422301 3.439919 11.490385 11.781617 2.172729 2.183982 12.452684 12.725801 1.094942 13.041716 8.675644 5.944615 5.974339 12.564231 12.881866 9.602073 9.771207 7.541186 4.347902 11.696395 2.514137 2.520464 12.859251 13.335048 0.000000 13.930039 4.948642 10.233408 6.345525 12.212975 12.816453 9.965710 10.827830 10.776714 8.042406 8.547446 11.535433 10.398794 9.081644 5.460189 11.992050 3.953418 12.154785 13.057152 11.545974 3.423411 3.439752 13.660512 12.204127 2.172109 2.184546 13.252538 1.094971 8.025499 11.170777 12.399594 11.239776 8.939638 5.971229 5.934356 12.889804 10.812411 4.348476 14.545826 12.029480 2.513950 2.521070 13.866495 0.000000 0.1653123 0.0653619 0.0502954 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 311 311 311 311 311 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 116072 LenC2= 17170 LenP2D= 49617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 5.15D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 309 309 309 309 309 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2671.54802454296 -2671.64799313408 -0.099968591117 -2671.94236077120 -0.294367637121 -2671.92847229362 0.013888477586 -2671.98542876811 -0.056956474493 -2671.99208825048 -0.006659482369 -2671.99228749888 -0.000199248403 -2671.99233316184 -0.000045662964 -2671.99233864546 -0.000005483613 -2671.99249078507 -0.000152139616 -2671.99250781992 -0.000017034851 -2671.99250383099 0.000003988938 -2671.99250846501 -0.000004634023 -2671.99250859837 -0.000000133361 -2671.99250860072 -0.000000002345 -2671.99250860094 -0.000000000222 -2671.99250860095 -0.000000000013 -2671.99250860090 0.000000000055 -2671.99250860 18 2.664155779078e+03 -1.213216082087e+04 3.879310400179e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377774 IEndB= 377774 NGot= 939524096 MDV= 939281643 LenX= 939281643 LenY= 939162866 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.71220275e+00 -2.30736613e+00 4.27474125e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 17 16 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023994127 0.039747960 -0.002424755 0.023543398 -0.004907352 -0.040139545 -0.020646536 -0.023782397 0.021376143 -0.025716986 0.018425307 -0.000879303 -0.061856034 0.053622794 0.004884464 0.069514661 -0.038093283 -0.004020233 -0.009629563 0.000252686 0.000295684 0.005925946 0.003061459 -0.000186916 -0.004036122 0.011606899 0.000250898 -0.001552807 0.010157941 0.000672282 0.018440658 -0.010825846 -0.000254018 0.005840717 0.000737955 -0.029546173 0.018037658 0.008047453 0.000177303 -0.007447390 0.001776486 0.000232985 0.017388319 -0.019444101 0.001456353 0.002774306 -0.003976984 -0.009825837 -0.000383974 -0.009421398 0.002322412 0.006750861 0.011794364 -0.000256178 -0.012230726 -0.025404704 0.002048129 -0.003992828 -0.000981277 -0.001625899 -0.015031758 0.002417768 0.022742744 0.001997508 0.001296489 0.004879119 0.007388742 -0.001498982 0.002716810 -0.006169728 -0.010756892 0.001334628 -0.006016287 -0.002607988 -0.004950894 -0.006422964 0.001587795 0.010602110 0.004209800 -0.008670024 0.003015676 -0.009697409 -0.002129190 0.000616503 0.000205529 -0.001782797 -0.000172689 0.001302442 -0.001894769 0.004763795 -0.001184257 -0.001960671 0.007126349 0.001268793 0.000492993 -0.000007498 -0.001641397 0.000609060 0.000122189 -0.005167985 0.002541071 0.000440494 -0.002716940 0.003407712 -0.000020947 -0.003039590 0.001343824 0.000352301 -0.003556047 0.000972571 -0.001540819 0.002525815 0.001072638 0.001674413 0.002181054 0.000840847 0.000236895 -0.001716654 -0.003225289 0.000074949 -0.000311333 -0.000809896 -0.002293180 -0.001788070 0.000243410 0.003067301 0.002228545 -0.002822935 0.001017347 -0.003565498 -0.001060707 -0.000355391 0.069514661 0.013927736 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2672.02815987213 -2672.02817779383 -0.000017921700 -2672.02817781852 -0.000000024689 -2672.02817788934 -0.000000070817 -2672.02817791449 -0.000000025149 -2672.02817791824 -0.000000003751 -2672.02817791860 -0.000000000362 -2672.02817791865 -0.000000000051 -2672.02817791868 -0.000000000025 -2672.02817792 9 2.662415164270e+03 -1.201610664966e+04 3.822407087781e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377774 IEndB= 377774 NGot= 939524096 MDV= 939281643 LenX= 939281643 LenY= 939162866 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.716436 -100.716072 -88.108800 -88.103874 -14.033601 -14.033476 -9.983824 -9.982888 -9.962934 -9.962802 -9.953849 -9.953797 -9.952499 -9.951543 -9.949917 -9.949128 -9.943878 -9.934851 -9.934242 -9.933204 -9.933038 -9.932940 -9.932758 -9.931959 -9.929360 -9.929081 -9.926684 -9.926358 -9.195392 -9.195085 -7.709791 -7.704531 -7.021008 -7.020742 -7.007475 -7.007204 -7.007187 -7.006807 -5.733145 -5.728012 -5.727892 -5.723124 -5.719174 -5.713413 -0.935347 -0.828408 -0.827731 -0.810801 -0.776948 -0.774868 -0.773669 -0.760514 -0.740301 -0.732021 -0.701556 -0.694041 -0.686744 -0.682597 -0.671678 -0.636536 -0.621956 -0.594135 -0.581034 -0.571058 -0.569227 -0.554028 -0.545717 -0.537837 -0.498541 -0.480258 -0.479298 -0.474128 -0.454801 -0.451604 -0.449382 -0.434540 -0.430378 -0.424143 -0.410548 -0.406472 -0.400184 -0.399319 -0.398853 -0.395346 -0.390451 -0.387122 -0.383682 -0.380592 -0.374139 -0.359349 -0.348740 -0.340017 -0.339302 -0.336620 -0.333376 -0.331213 -0.330535 -0.314378 -0.305548 -0.303424 -0.303132 -0.290923 -0.281930 -0.281413 -0.274090 -0.257292 -0.248425 -0.247836 -0.237569 -0.235369 -0.234140 -0.215263 -0.200866 -0.182242 -0.107580 -0.076914 -0.074336 -0.069563 -0.061488 -0.061178 -0.039188 -0.029292 -0.028562 -0.014840 -0.007664 0.011823 0.021157 0.023611 0.070026 0.073876 0.094739 0.096938 0.102535 0.104267 0.106373 0.113409 0.115334 0.116266 0.119596 0.121635 0.126628 0.129278 0.138705 0.141543 0.143682 0.149710 0.152901 0.156101 0.168837 0.177398 0.186928 0.193482 0.198068 0.203811 0.210593 0.213124 0.223868 0.225241 0.235109 0.237335 0.243315 0.244648 0.247074 0.249885 0.258186 0.259441 0.268433 0.271406 0.280080 0.284459 0.291007 0.301316 0.306190 0.309274 0.313352 0.317441 0.318215 0.320461 0.321235 0.329979 0.331881 0.333543 0.341907 0.343465 0.345146 0.347045 0.348930 0.351640 0.354741 0.357298 0.362003 0.364881 0.370515 0.378285 0.380539 0.383112 0.386896 0.387698 0.390924 0.394555 0.396739 0.401163 0.402922 0.405831 0.410320 0.415228 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74384 1.22401 0.97478 1.00998 1.08897 0.93246 1.79794 1.79045 1.79901 0.22775 0.22816 0.22788 0.86138 0.76737 0.87262 0.87237 0.72950 0.90367 0.74383 1.22401 0.97478 1.00991 1.08898 0.93079 1.79942 1.80265 1.78540 0.22759 0.22761 0.22870 0.88040 0.91877 0.70195 0.89940 0.97094 0.64064 0.74107 1.22729 0.97862 1.00701 1.07933 0.88162 1.80355 1.78994 1.80083 0.21018 0.21236 0.21090 0.76389 0.58927 0.72536 0.73263 0.36721 0.69138 0.74108 1.22729 0.97867 1.00693 1.08335 0.87849 1.79329 1.79071 1.81043 0.21167 0.21216 0.20921 0.63440 0.60013 0.85051 0.45192 0.38198 0.90804 1.16008 0.82987 0.91523 0.81919 0.87007 1.13316 0.81251 0.00563 0.26192 0.27212 1.16011 0.82990 0.91927 0.80498 1.06828 0.93450 0.80947 0.19515 0.04913 0.28100 1.17434 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0.51430 0.24623 0.51433 0.24641 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl S S N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.052127 -0.055780 0.187567 0.229735 -0.079773 -0.051795 0.428455 -0.077397 -0.252760 -0.224303 -0.271518 -0.808504 -0.292506 -0.220442 -0.816236 0.606894 0.571290 -0.340629 -0.291970 -0.366464 -0.308015 -0.349859 -0.217475 -0.227233 -0.219279 -0.231416 -0.222102 -0.220149 0.273546 0.288689 0.291605 0.267865 0.250061 0.292012 0.284768 0.263635 0.242795 0.246929 0.259719 0.236965 0.259306 0.237173 0.239466 0.239258 0.00000 -1.72918421e+00 -2.63482131e+00 1.51251536e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3951 -6.6970 0.0038 8.0105 -177.2316 -188.1509 -189.6629 -21.5056 -13.0436 1.3600 7.7836 -3.1358 -4.6478 -21.5056 -13.0436 1.3600 -200.7278 -86.9960 40.8471 -13.1817 -175.6242 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0.000002009 427.2847999999997 AuxInfo=1/0/N:26,24,28,27,22,20,25,23,14,13,11,18,15,12,17,16,10,7,21,19,8,9,2,1,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2/rA:44ClClSSN2N2C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s3s7;s4;s7s10;s3;s8;s10s13;s4;s12;s15;s6s9;s1s16;s16;s2s17;s17;s19;s20;s21;s22;s23s24;s25s26;s11;s12;s12;s13;s14;s15;s15;s18;s20;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000248722 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C22H16Cl2N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 427.2847999999997 0 1 AuxInfo=1/0/N:26,24,28,27,22,20,25,23,14,13,11,18,15,12,17,16,10,7,21,19,8,9,2,1,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2/rA:44ClClSSN2N2C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s3s7;s4;s7s10;s3;s8;s10s13;s4;s12;s15;s6s9;s1s16;s16;s2s17;s17;s19;s20;s21;s22;s23s24;s25s26;s11;s12;s12;s13;s14;s15;s15;s18;s20;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3617.inp" -scrdir="/scratch/" chk=000248722-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000248722 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 32 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000037 0.071569 0.025873 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.272252e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2859.2562052102 344 784 344 114 114 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427.2847999999997 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2.183983 12.452683 12.725801 1.094942 13.041716 8.675644 5.944615 5.974339 12.564230 12.881866 9.602072 9.771207 7.541186 4.347902 11.696395 2.514137 2.520464 12.859251 13.335047 0.000000 13.930039 4.948642 10.233408 6.345525 12.212975 12.816453 9.965710 10.827831 10.776715 8.042406 8.547447 11.535433 10.398794 9.081644 5.460189 11.992049 3.953417 12.154784 13.057152 11.545974 3.423411 3.439753 13.660512 12.204127 2.172109 2.184546 13.252537 1.094971 8.025500 11.170777 12.399593 11.239776 8.939638 5.971230 5.934356 12.889804 10.812411 4.348475 14.545826 12.029480 2.513950 2.521070 13.866495 0.000000 C22H16Cl2N2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427.2847999999997 AuxInfo=1/0/N:26,24,28,27,22,20,25,23,14,13,11,18,15,12,17,16,10,7,21,19,8,9,2,1,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2/rA:44ClClSSN2N2C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;s5s7;s3s7;s4;s7s10;s3;s8;s10s13;s4;s12;s15;s6s9;s1s16;s16;s2s17;s17;s19;s20;s21;s22;s23s24;s25s26;s11;s12;s12;s13;s14;s15;s15;s18;s20;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1653123 0.0653619 0.0502954 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 116072 LenC2= 17170 LenP2D= 49617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 5.15D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 309 309 309 309 309 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2671.61749525419 -2671.68042149863 -0.062926244442 -2671.97569940905 -0.295277910418 -2671.96341158659 0.012287822461 -2672.01479098504 -0.051379398450 -2672.02783841958 -0.013047434539 -2672.02809610392 -0.000257684346 -2672.02815446001 -0.000058356087 -2672.02816428483 -0.000009824823 -2672.02819976797 -0.000035483134 -2672.02821291319 -0.000013145220 -2672.02820587542 0.000007037768 -2672.02821403514 -0.000008159723 -2672.02821434782 -0.000000312676 -2672.02821435165 -0.000000003829 -2672.02821435193 -0.000000000281 -2672.02821435202 -0.000000000095 -2672.02821435195 0.000000000075 -2672.02821435 18 2.662414910622e+03 -1.201610572611e+04 3.822406395926e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378334 IEndB= 378334 NGot= 939524096 MDV= 939281083 LenX= 939281083 LenY= 939162306 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523308 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 590000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.62D-14 1.00D-09 XBig12= 1.12D+03 1.69D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.62D-14 1.00D-09 XBig12= 4.09D+02 3.29D+00. 132 vectors produced by pass 2 Test12= 2.62D-14 1.00D-09 XBig12= 1.27D+00 9.45D-02. 132 vectors produced by pass 3 Test12= 2.62D-14 1.00D-09 XBig12= 1.19D-03 2.62D-03. 120 vectors produced by pass 4 Test12= 2.62D-14 1.00D-09 XBig12= 2.65D-07 4.16D-05. 21 vectors produced by pass 5 Test12= 2.62D-14 1.00D-09 XBig12= 3.17D-11 3.08D-07. 3 vectors produced by pass 6 Test12= 2.62D-14 1.00D-09 XBig12= 6.49D-15 8.86D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 672 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 333.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 431.130 -17.558 372.193 -1.639 -2.859 198.322 803.342 -71.481 726.946 15.516 -8.241 387.210 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6528.700S 2018-01-27T03:15:10.000+01:00 -100.71644 -100.71607 -88.10881 -88.10388 -14.03361 -14.03348 -9.98381 -9.98289 -9.96294 -9.96283 -9.95385 -9.95381 -9.95250 -9.95154 -9.94991 -9.94914 -9.94389 -9.93485 -9.93424 -9.93320 -9.93304 -9.93294 -9.93275 -9.93197 -9.92936 -9.92908 -9.92669 -9.92637 -9.19540 -9.19508 -7.70980 -7.70454 -7.02102 -7.02074 -7.00748 -7.00721 -7.00718 -7.00680 -5.73316 -5.72802 -5.72790 -5.72313 -5.71919 -5.71342 -0.93535 -0.82841 -0.82773 -0.81081 -0.77695 -0.77487 -0.77367 -0.76052 -0.74030 -0.73202 -0.70156 -0.69404 -0.68674 -0.68260 -0.67168 -0.63654 -0.62196 -0.59414 -0.58104 -0.57106 -0.56923 -0.55403 -0.54572 -0.53784 -0.49855 -0.48026 -0.47930 -0.47413 -0.45481 -0.45160 -0.44938 -0.43454 -0.43038 -0.42415 -0.41055 -0.40648 -0.40019 -0.39932 -0.39885 -0.39535 -0.39046 -0.38713 -0.38369 -0.38060 -0.37414 -0.35935 -0.34874 -0.34002 -0.33931 -0.33662 -0.33338 -0.33121 -0.33053 -0.31438 -0.30556 -0.30342 -0.30313 -0.29093 -0.28193 -0.28141 -0.27410 -0.25730 -0.24842 -0.24784 -0.23757 -0.23536 -0.23414 -0.21527 -0.20087 -0.18225 -0.10759 -0.07691 -0.07433 -0.06957 -0.06148 -0.06117 -0.03920 -0.02929 -0.02856 -0.01485 -0.00766 0.01182 0.02115 0.02359 0.07003 0.07388 0.09475 0.09693 0.10254 0.10426 0.10637 0.11340 0.11533 0.11627 0.11959 0.12163 0.12664 0.12928 0.13871 0.14153 0.14368 0.14971 0.15290 0.15610 0.16883 0.17739 0.18690 0.19349 0.19806 0.20382 0.21058 0.21311 0.22389 0.22522 0.23511 0.23733 0.24330 0.24465 0.24708 0.24992 0.25818 0.25938 0.26844 0.27141 0.28008 0.28444 0.29100 0.30127 0.30617 0.30927 0.31336 0.31745 0.31823 0.32046 0.32125 0.32998 0.33184 0.33355 0.34189 0.34348 0.34514 0.34704 0.34892 0.35165 0.35473 0.35728 0.36198 0.36485 0.37050 0.37829 0.38056 0.38313 0.38688 0.38773 0.39089 0.39453 0.39669 0.40114 0.40293 0.40582 0.41032 0.41521 0.41993 0.42328 0.43417 0.43959 0.45069 0.46096 0.46379 0.46829 0.47765 0.48819 0.49940 0.50072 0.50278 0.51428 0.52167 0.52285 0.53339 0.53731 0.55617 0.56892 0.57990 0.58708 0.58957 0.59034 0.59458 0.59525 0.60014 0.60207 0.60987 0.62913 0.63455 0.64845 0.65617 0.66425 0.66843 0.67144 0.68330 0.68942 0.69399 0.69885 0.70981 0.71393 0.73242 0.73684 0.74659 0.77188 0.77977 0.78798 0.79204 0.81103 0.82406 0.83290 0.85635 0.88340 0.88776 0.89146 0.90202 0.90374 0.91617 0.93174 0.94030 0.95277 0.96066 0.97528 0.97856 1.01257 1.01859 1.01959 1.03703 1.04564 1.07724 1.09657 1.09837 1.10654 1.11808 1.13406 1.14160 1.14913 1.16198 1.16902 1.18362 1.18918 1.19935 1.25005 1.25414 1.26377 1.30863 1.32928 1.33920 1.38880 1.42853 1.43957 1.44492 1.50924 5.11866 5.13668 5.14173 5.17698 5.25154 5.26531 5.87103 5.87176 5.90021 5.90227 5.91558 5.93978 7.42500 7.49936 8.82681 8.83536 22.24648 22.27951 22.29963 22.49156 22.49861 22.50238 22.54438 22.54645 22.57242 22.58206 22.59684 22.60227 22.62754 22.63441 22.63918 22.65234 22.65570 22.70357 22.72098 22.75332 22.75395 22.77187 31.44877 31.55664 191.67704 191.76174 217.73200 217.74183 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl S S N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.052159 -0.055875 0.187410 0.229767 -0.079716 -0.051750 0.428473 -0.077425 -0.252601 -0.224516 -0.271401 -0.808451 -0.292505 -0.220431 -0.816104 0.607027 0.571295 -0.340682 -0.292027 -0.366421 -0.307840 -0.349961 -0.217510 -0.227217 -0.219374 -0.231399 -0.222101 -0.220163 0.273495 0.288679 0.291582 0.267854 0.250055 0.291980 0.284760 0.263620 0.242754 0.246952 0.259718 0.236954 0.259333 0.237174 0.239473 0.239272 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl S S N N C C C C C C C C C C C C C C C C C C C C C C -0.052159 -0.055875 0.187410 0.229767 -0.079716 -0.051750 0.428473 -0.077425 -0.252601 -0.224516 0.002094 -0.228190 -0.024650 0.029624 -0.239364 0.607027 0.571295 -0.077062 -0.292027 -0.123667 -0.307840 -0.103009 0.042208 0.009738 0.039959 0.005774 0.017372 0.019108 0.00000 1.31043155e+00 -2.84555882e+00 -3.40781572e-01 4.31129934e+02 -1.75582311e+01 3.72193162e+02 -1.63890269e+00 -2.85887476e+00 1.98322246e+02 -3.2850 -0.9470 -0.0019 -0.0012 -0.0011 3.0014 8.6855 11.5057 13.1149 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.5232 11.1727 13.0664 20.2776 30.0558 36.7341 50.4668 60.7523 81.3077 90.9444 115.4534 135.6671 146.4350 151.8586 170.4852 195.4421 234.5139 246.3646 266.3367 269.6555 284.3684 300.1984 341.3813 353.6663 366.1637 396.0896 412.5876 420.5192 425.2416 441.1491 445.8654 454.2459 500.6170 509.1522 512.3768 532.3384 557.7994 567.7526 570.6658 615.0838 633.9651 656.9640 658.8774 660.8325 662.0534 668.0505 736.5565 739.9851 767.3670 769.1087 778.9558 805.7880 817.7418 819.6071 835.3184 853.9700 869.6847 870.7333 873.7860 882.8152 892.5894 902.3458 952.2415 952.8107 958.4810 982.4122 988.8754 988.9551 1018.6327 1018.7872 1039.0290 1039.2768 1049.9275 1061.5057 1103.2012 1107.6175 1124.4446 1138.9090 1147.5165 1152.3164 1175.4284 1175.8948 1212.0728 1217.7924 1221.5122 1236.1181 1245.1192 1261.8004 1265.9467 1281.8107 1283.7056 1329.9548 1377.4594 1378.1909 1394.8693 1415.1531 1425.5304 1426.3349 1451.8423 1453.6157 1460.9753 1465.5916 1466.6262 1498.6122 1525.7931 1575.7644 1576.7123 1605.5093 1605.9552 1607.6197 3029.4365 3051.5601 3110.6392 3130.6387 3132.5627 3133.6547 3140.6007 3145.8393 3146.0534 3158.6847 3159.5333 3163.3898 3163.7807 3172.9001 3177.5482 3177.8312 8.7675 8.1942 7.9810 9.4836 6.6677 7.8034 8.5074 7.2650 6.3583 6.5784 8.4877 6.0128 5.4176 5.4666 8.0344 5.3418 5.6587 4.7774 4.9155 5.6926 7.6872 6.4051 8.7467 4.4317 5.7894 6.6197 3.8481 4.9821 4.0559 3.8501 3.4698 4.3958 4.3866 4.4043 3.9689 7.1619 7.4638 6.5822 6.3424 9.4943 5.0613 5.2426 4.9386 6.0924 6.6439 7.6452 3.0493 2.6362 1.3960 1.5129 3.3784 7.6499 4.5506 4.6191 1.5393 5.9507 1.4391 1.4545 1.5644 1.5351 1.3580 1.4519 1.3868 1.3866 6.2149 1.3328 1.3357 1.3347 6.1568 6.2437 2.1226 2.1273 5.6197 2.5366 1.4420 1.5248 4.1757 1.9379 1.1898 1.1443 1.0561 1.0565 2.4768 2.0756 2.2754 1.5423 1.3899 1.5454 1.6673 1.4499 1.4397 2.2144 8.4843 8.1436 3.5506 3.1496 2.0626 2.1654 1.3447 1.1696 2.2272 2.5366 2.5699 7.1991 7.3956 6.1242 6.1849 7.1292 7.0705 6.6784 1.0569 1.0578 1.1084 1.0974 1.0987 1.0874 1.0891 1.0895 1.0899 1.0923 1.0908 1.0949 1.0952 1.0967 1.0999 1.0997 0.0004 0.0006 0.0008 0.0023 0.0035 0.0062 0.0128 0.0158 0.0248 0.0321 0.0667 0.0652 0.0684 0.0743 0.1376 0.1202 0.1834 0.1708 0.2054 0.2439 0.3663 0.3401 0.6006 0.3266 0.4573 0.6119 0.3859 0.5191 0.4321 0.4415 0.4064 0.5344 0.6477 0.6727 0.6139 1.1958 1.3683 1.2501 1.2169 2.1163 1.1985 1.3332 1.2632 1.5675 1.7158 2.0103 0.9747 0.8505 0.4843 0.5273 1.2078 2.9265 1.7929 1.8282 0.6328 2.5568 0.6413 0.6497 0.7037 0.7049 0.6375 0.6965 0.7409 0.7417 3.3639 0.7579 0.7695 0.7691 3.7639 3.8182 1.3501 1.3537 3.6499 1.6840 1.0340 1.1021 3.1107 1.4810 0.9231 0.8952 0.8597 0.8607 2.1439 1.8136 2.0003 1.3885 1.2695 1.4497 1.5743 1.4036 1.3978 2.3077 9.4847 9.1135 4.0702 3.7163 2.4696 2.5956 1.6700 1.4561 2.8009 3.2102 3.2569 9.5259 10.1442 8.9594 9.0591 10.8272 10.7440 10.1693 5.7149 5.8038 6.3188 6.3372 6.3520 6.2913 6.3288 6.3526 6.3560 6.4213 6.4156 6.4557 6.4589 6.5050 6.5429 6.5432 0.7066 0.5779 0.3339 0.0057 0.1377 0.0995 0.0869 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